2WPA
 
 | | Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE, ... | | Authors: | Brasca, M.G, Albanese, C, Alzani, R, Amici, R, Avanzi, N, Ballinari, D, Bischoff, J, Borghi, D, Casale, E, Croci, V, Fiorentini, F, Isacchi, A, Mercurio, C, Nesi, M, Orsini, P, Pastori, W, Pesenti, E, Pevarello, P, Roussel, P, Varasi, M, Volpi, D, Vulpetti, A, Ciomei, M. | | Deposit date: | 2009-08-03 | | Release date: | 2010-02-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Optimization of 6,6-Dimethyl Pyrrolo[3,4-C]Pyrazoles: Identification of Pha-793887, a Potent Cdk Inhibitor Suitable for Intravenous Dosing.
Bioorg.Med.Chem., 18, 2010
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2BU8
 | | crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DICHLORO-ACETIC ACID, MAGNESIUM ION, ... | | Authors: | Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G. | | Deposit date: | 2005-06-08 | | Release date: | 2006-02-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
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1BV8
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1BPR
 | | NMR STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF DNAK, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | DNAK | | Authors: | Wang, H, Kurochkin, A.V, Pang, Y, Hu, W, Flynn, G.C, Zuiderweg, E.R.P. | | Deposit date: | 1998-08-11 | | Release date: | 1999-03-02 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of the 21 kDa chaperone protein DnaK substrate binding domain: a preview of chaperone-protein interaction.
Biochemistry, 37, 1998
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1ID9
 | | STRUCTURE OF THE HYBRID RNA/DNA R-GCUUCGGC-D[F]U IN PRESENCE OF RH(NH3)6+++ | | Descriptor: | 5'-R(*GP*CP*UP*UP*CP*GP*GP*C)-D(P*(UFP))-3', CHLORIDE ION, RHODIUM HEXAMINE ION | | Authors: | Cruse, W, Saludjian, P, Neuman, A, Prange, T. | | Deposit date: | 2001-04-04 | | Release date: | 2001-04-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Destabilizing effect of a fluorouracil extra base in a hybrid RNA duplex compared with bromo and chloro analogues.
Acta Crystallogr.,Sect.D, 57, 2001
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2BNW
 | | Structural basis for cooperative binding of Ribbon-Helix-Helix Omega repressor to direct DNA heptad repeats | | Descriptor: | 5'-D(*CP*TP*TP*GP*TP*GP*AP*TP*TP*TP *GP*TP*GP*AP*TP*TP*CP*G)-3', 5'-D(*GP*AP*AP*TP*CP*AP*CP*AP*AP*AP *TP*CP*AP*CP*AP*AP*GP*C)-3', ORF OMEGA | | Authors: | Weihofen, W.A, Cicek, A, Pratto, F, Alonso, J.C, Saenger, W. | | Deposit date: | 2005-04-05 | | Release date: | 2006-03-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structures of Omega Repressors Bound to Direct and Inverted DNA Repeats Explain Modulation of Transcription.
Nucleic Acids Res., 34, 2006
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1IAR
 | | INTERLEUKIN-4 / RECEPTOR ALPHA CHAIN COMPLEX | | Descriptor: | PROTEIN (INTERLEUKIN-4 RECEPTOR ALPHA CHAIN), PROTEIN (INTERLEUKIN-4) | | Authors: | Hage, T, Sebald, W, Reinemer, P. | | Deposit date: | 1999-02-25 | | Release date: | 2000-03-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the interleukin-4/receptor alpha chain complex reveals a mosaic binding interface.
Cell(Cambridge,Mass.), 97, 1999
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4XPL
 | | The crystal structure of Campylobacter jejuni N-acetyltransferase PseH in complex with acetyl coenzyme A | | Descriptor: | ACETYL COENZYME *A, N-Acetyltransferase, PseH | | Authors: | Song, W.S, Nam, M.S, Namgung, B, Yoon, S.I. | | Deposit date: | 2015-01-17 | | Release date: | 2015-03-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural analysis of PseH, the Campylobacter jejuni N-acetyltransferase involved in bacterial O-linked glycosylation.
Biochem.Biophys.Res.Commun., 458, 2015
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2WVN
 | | Structure of the HET-s N-terminal domain | | Descriptor: | SMALL S PROTEIN | | Authors: | Greenwald, J, Buhtz, C, Ritter, C, Kwiatkowski, W, Choe, S, Saupe, S.J, Riek, R. | | Deposit date: | 2009-10-19 | | Release date: | 2010-07-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | The Mechanism of Prion Inhibition by Het-S.
Mol.Cell, 38, 2010
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5JG3
 | | Human carbonic anhydrase II (121T/N67Q) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-19 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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1C6O
 | | CRYSTAL STRUCTURE OF OXIDIZED CYTOCHROME C6 FROM THE GREEN ALGAE SCENEDESMUS OBLIQUUS | | Descriptor: | CYTOCHROME C6, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Schnackenberg, J, Than, M.E, Mann, K, Wiegand, G, Huber, R, Reuter, W. | | Deposit date: | 1999-04-07 | | Release date: | 2000-04-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Amino acid sequence, crystallization and structure determination of reduced and oxidized cytochrome c6 from the green alga Scenedesmus obliquus.
J.Mol.Biol., 290, 1999
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5JGS
 | | Human carbonic anhydrase II (F131Y/L198A) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-20 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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4DZV
 | | Complex of 4-alpha/beta bound to gp41-5 | | Descriptor: | 4-alpha/beta, GLYCEROL, gp41-5 | | Authors: | Johnson, L.M, Mortenson, D.E, Yun, H.G, Horne, W.S, Ketas, T.J, Lu, M, Moore, J.P, Gellman, S.H. | | Deposit date: | 2012-03-01 | | Release date: | 2012-05-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Enhancement of alpha-helix mimicry by an alpha / beta-peptide foldamer via incorporation of a dense ionic side-chain array.
J.Am.Chem.Soc., 134, 2012
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2BU2
 | | crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | | Descriptor: | 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G. | | Deposit date: | 2005-06-08 | | Release date: | 2006-02-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
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2WVQ
 | | Structure of the HET-s N-terminal domain. Mutant D23A, P33H | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, SMALL S PROTEIN | | Authors: | Greenwald, J, Buhtz, C, Ritter, C, Kwiatkowski, W, Choe, S, Saupe, S.J, Riek, R. | | Deposit date: | 2009-10-19 | | Release date: | 2010-07-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The mechanism of prion inhibition by HET-S.
Mol. Cell, 38, 2010
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2X69
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1CFT
 | | ANTI-P24 (HIV-1) FAB FRAGMENT CB41 COMPLEXED WITH AN EPITOPE-UNRELATED D-PEPTIDE | | Descriptor: | PROTEIN (ANTIGEN BOUND PEPTIDE), PROTEIN (IGG2A KAPPA ANTIBODY CB41 (HEAVY CHAIN)), PROTEIN (IGG2A KAPPA ANTIBODY CB41 (LIGHT CHAIN)) | | Authors: | Keitel, T, Kramer, A, Wessner, H, Scholz, C, Schneider-Mergener, J, Hoehne, W. | | Deposit date: | 1999-03-19 | | Release date: | 1999-03-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystallographic analysis of anti-p24 (HIV-1) monoclonal antibody cross-reactivity and polyspecificity.
Cell(Cambridge,Mass.), 91, 1997
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1AHW
 | | A COMPLEX OF EXTRACELLULAR DOMAIN OF TISSUE FACTOR WITH AN INHIBITORY FAB (5G9) | | Descriptor: | IMMUNOGLOBULIN FAB 5G9 (HEAVY CHAIN), IMMUNOGLOBULIN FAB 5G9 (LIGHT CHAIN), TISSUE FACTOR | | Authors: | Huang, M, Syed, R, Stura, E.A, Stone, M.J, Stefanko, R.S, Ruf, W, Edgington, T.S, Wilson, I.A. | | Deposit date: | 1997-04-10 | | Release date: | 1998-02-25 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The mechanism of an inhibitory antibody on TF-initiated blood coagulation revealed by the crystal structures of human tissue factor, Fab 5G9 and TF.5G9 complex.
J.Mol.Biol., 275, 1998
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2BDH
 | | Human Kallikrein 4 complex with zinc and p-aminobenzamidine | | Descriptor: | Kallikrein-4, P-AMINO BENZAMIDINE, ZINC ION | | Authors: | Debela, M, Bode, W, Goettig, P, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2005-10-20 | | Release date: | 2006-10-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of human tissue kallikrein 4: activity modulation by a specific zinc binding site.
J.Mol.Biol., 362, 2006
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2VCM
 | | Isopenicillin N synthase with substrate analogue AsMCOV | | Descriptor: | FE (II) ION, ISOPENICILLIN N SYNTHETASE, N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine, ... | | Authors: | Ge, W, Clifton, I.J, Adlington, R.M, Baldwin, J.E, Rutledge, P.J. | | Deposit date: | 2007-09-25 | | Release date: | 2008-11-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Studies on the Reaction of Isopenicillin N Synthase with a Sterically Demanding Depsipeptide Substrate Analogue.
Chembiochem, 10, 2009
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7TLL
 | | Structure of SARS-CoV-2 Mpro Omicron P132H in complex with Nirmatrelvir (PF-07321332) | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | | Deposit date: | 2022-01-18 | | Release date: | 2022-01-26 | | Last modified: | 2022-06-15 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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1JIX
 | | T4 Phage BGT in Complex with Ca2+ | | Descriptor: | CALCIUM ION, DNA BETA-GLUCOSYLTRANSFERASE, URIDINE-5'-DIPHOSPHATE | | Authors: | Morera, S, Lariviere, L, Kurzeck, J, Aschke-Sonnenborn, U, Freemont, P.S, Janin, J, Ruger, W. | | Deposit date: | 2001-07-03 | | Release date: | 2001-08-15 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | High resolution crystal structures of T4 phage beta-glucosyltransferase: induced fit and effect of substrate and metal binding.
J.Mol.Biol., 311, 2001
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2CM4
 | | The complement inhibitor OmCI in complex with ricinoleic acid | | Descriptor: | ACETATE ION, COMPLEMENT INHIBITOR, RICINOLEIC ACID | | Authors: | Roversi, P, Johnson, S, Lissina, O, Paesen, G.C, Boland, W, Nunn, M.A, Lea, S.M. | | Deposit date: | 2006-05-04 | | Release date: | 2007-05-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Structure of Omci, a Novel Lipocalin Inhibitor of the Complement System.
J.Mol.Biol., 369, 2007
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2V0A
 | | Atomic resolution crystal structure of Human Superoxide Dismutase | | Descriptor: | ACETATE ION, COPPER (II) ION, SULFATE ION, ... | | Authors: | Strange, R.W, Antonyuk, S, Yong, C.W, Smith, W, Hasnain, S.S. | | Deposit date: | 2007-05-11 | | Release date: | 2007-06-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Molecular Dynamics Using Atomic-Resolution Structure Reveal Structural Fluctuations that May Lead to Polymerization of Human Cu-Zn Superoxide Dismutase.
Proc.Natl.Acad.Sci.USA, 104, 2007
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2V0Z
 | | Crystal Structure of Renin with Inhibitor 10 (Aliskiren) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALISKIREN, RENIN | | Authors: | Rahuel, J, Rasetti, V, Maibaum, J, Rueger, H, Goschke, R, Cohen, N.C, Stutz, S, Cumin, F, Fuhrer, W, Wood, J.M, Grutter, M.G. | | Deposit date: | 2007-05-21 | | Release date: | 2007-07-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Chem.Biol., 7, 2000
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